(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C9H13F3N2O — CID 104930315

IUPAC(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O/c1-6(13)8(15)14-4-2-7(3-5-14)9(10,11)12/h2,6H,3-5,13H2,1H3/t6-/m0/s1
InChIKeyGIDHKNOYUIJUTJ-LURJTMIESA-N
MW222.21 g/mol
LogP1.05
Rot. Bonds1

About (2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 104930315) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID104930315
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O/c1-6(13)8(15)14-4-2-7(3-5-14)9(10,11)12/h2,6H,3-5,13H2,1H3/t6-/m0/s1
InChIKeyGIDHKNOYUIJUTJ-LURJTMIESA-N
XLogP1.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 104930315) is (2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is GIDHKNOYUIJUTJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-6(13)8(15)14-4-2-7(3-5-14)9(10,11)12/h2,6H,3-5,13H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 222.21 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 104930315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).